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Virtual Winter School on Computational Chemistry
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Home
Program 2022
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Recordings Edition 2021
Recordings Edition 2020
Recordings Edition 2018
Recordings Edition 2017
Recordings Edition 2016
Recordings Edition 2015
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Recording Edition 2021
Winterschool 2021 - Program
15-19 February 2021
Speaker
Session
Abstract
Dr Mercedes Alonso
VU Brussels
Belgium
A bottom-up approach towards the design of molecular electronic devices
Abstract
Professor Ivan Rivalta
University of Bologna
Italy
Simulating Two-Dimensional Electronic Spectra
Abstract
Dr Stephan Irle
Oak Ridge National Laboratory
USA
Density-Functional Tight-Binding for the Predictive Simulation of Complex Systems
Abstract
Professor Sharon Hammes-Schiffer
Yale University
USA
Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method
Abstract
Professor Mark Tuckermann
NYU
USA
Machine learning as a tool for analyzing and creating novel enhanced conformational sampling strategies
Abstract
Dr Natalie Fey
University of Bristol
UK
Prediction in organometallic catalysis – a challenge for computational chemistry
Abstract
Professor Irene Burghardt
Goethe-Universität Frankfurt
Germany
Quantum dynamical approaches to coherent carrier and exciton dynamics in functional organic materials
Abstract
Dr Jeff Seeman
University of Richmond
USA
The Mutation of the "Nobel Prize in Chemistry" into the "Nobel Prize in Chemistry or Life Sciences": Several Decades of Transparent and Opaque Evidence of Change within the Nobel Prize Program
Abstract
Professor Jeff Kovac
University of Tennessee Knoxville
USA
Writing (and Drawing) as Thinking
Abstract
Professor Heather Kulik
MIT
USA
Putting density functional theory to the test in machine-learning accelerated discovery for transition metal chemistry
Abstract
Professor Julian Gale
Curtin University
Australia
Simulation of association in water: From ion pairing to crystal growth
Abstract
Dr. Ákos Tarcsay
Chemaxon
Hungary
Computational tools for drug discovery
Abstract
Professor Vera Krewald
TU Darmstadt
Germany
Methods for the prediction and analysis of electronic structures for magnetically coupled transition metal complexes
Abstract
Professor William Jorgensen
Yale University
United States
Free-energy calculations from theory to drug discovery
Abstract
Professor Martin Head-Gordon
UC Berkley
USA
Understanding intermolecular interactions and chemical bonding via energy decomposition analysis
Abstract
Quantum Espresso
Quantum ESPRESSO Workshop
Abstract
ORCA
Max-Planck-Institut für Kohlenforschung
Germany
ORCA Workshop
Abstract
Marc Dechèvre
Published: 15 January 2021
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